(4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H18N2O4S2 — CID 54134690

About (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54134690) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 54134690
• Molecular Formula: C22H18N2O4S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.07
• IUPAC Name: (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=S)C(=Cc3ccccc3)[C@@H]2S1
• InChI: InChI=1S/C22H18N2O4S2/c1-2-18-19(22(25)28-13-15-8-10-16(11-9-15)24(26)27)23-20(29)17(21(23)30-18)12-14-6-4-3-5-7-14/h3-12,21H,2,13H2,1H3/t21-/m0/s1
• InChIKey: NWVQZWLJJMENOO-NRFANRHFSA-N
• XLogP: 5.06
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54134690) is (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=S)C(=Cc3ccccc3)[C@@H]2S1.

What is the InChIKey of (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NWVQZWLJJMENOO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-2-18-19(22(25)28-13-15-8-10-16(11-9-15)24(26)27)23-20(29)17(21(23)30-18)12-14-6-4-3-5-7-14/h3-12,21H,2,13H2,1H3/t21-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54134690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).